methyl 2-bromo-4-fluorobenzoate

• ChemBase ID: 43988
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(c(cc(cc1)F)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Br)F
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
• InChIKey: JENBPOJAZCPSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-fluorobenzoate
• IUPAC Traditional name: methyl 2-bromo-4-fluorobenzoate
• Synonyms: Methyl 2-bromo-4-fluorobenzoate; methyl 2-bromo-4-fluorobenzenecarboxylate; 5-fluoro-2-(methoxycarbonyl)bromobenzene; Methyl 2-bromo-4-fluorobenzoate 98%

Database IDs

• CAS Number: 653-92-9
• MDL Number: MFCD06204026
• PubChem SID: 162048751
• PubChem CID: 7210837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8881774
• LogD (pH = 7.4): 2.8881774
• Log P: 2.8881774
• Molar Refractivity: 45.9225 cm^3
• Polarizability: 17.492283 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 75-78°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 98%